Computational screening of phytocompounds from Moringa oleifera leaf as potential inhibitors of SARS-CoV-2 Mpro

Abstract

Background: Coronavirus Disease (COVID-19), caused by novel SARS CoV-2 is rapidly spreading all over the World creating a global public health emergency at unprecedented levels. Till today, no effective treatments or vaccines against this global pandemic is reported and hence to identify lead compounds having potential action in controlling the spread the pandemic is a global concern. This study aimed at in silico screening of phytocompounds from M.oleiera leaf against novel SARS CoV-2 main protease (Mpro) through molecular docking. M.oleiera is an Indian medicinal plant as well as a vegetable, all parts of the plant is medicinally useful and is being used in many of the traditional and Ayurvedic medicinal preparations. Result: When the 19 compounds identified from M.oleifera leaf methanolic extract by Liquid Chromatography Mass Spectrometry (LCMS/MS) analysis and 5 FDA approved anti-viral drugs were screened in silico with SARS CoV-2 main protease (Mpro), the following compounds showed top interaction; apigenin-7-O-rutinoside (-8.8 kcal/mol), Mudanpioside (-8.3 kcal/mol), isoquercetin (-8 kcal/mol), isoquercitrin (-8 kcal/mol), quercetin (-7.8 kcal/mol) and dihydroquercetin (-7.8 kcal/mol). Anti-viral drugs: Raltegravir (-7.2 kcal/mol), Lopinavir-Ritonavir (-7.7 kcal/mol), maraviroc (-8.2 kcal/mol), Nelfinavir (-8.3 kcal/mol) and Tipranavir (-9.2 kcal/mol) also showed active interaction with Mpro. Preliminary phytochemical screening of methanol extract showed the presence of flavonoids, cardiac glycosides, phenols, coumarins, saponins, steroids and phytosteroids. In vitro antioxidant activity of methanolic extract of M.oleifera also showed greater activity, which would ameliorate the post-COVID secondary infection. Conclusion: Hence these compounds from M.oleifera, which are our diet based components, which can interact with the Mpro and curtail COVID-19 virus multiplication in the host cell.